N-({7-[(3,5-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 472208
• 分子式: C23H29N5O4
• 平均质量: 439.50746
• 单一同位素质量: 439.22195443
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(Cc1cc(cc(c1)OC)OC)CC2
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)CNC(=O)c2cc(oc2C)C)cc(c1)OC
• InChI: InChI=1S/C23H29N5O4/c1-15-9-20(16(2)32-15)23(29)24-13-22-26-25-21-5-6-27(7-8-28(21)22)14-17-10-18(30-3)12-19(11-17)31-4/h9-12H,5-8,13-14H2,1-4H3,(H,24,29)
• InChIKey: AMUWZDSNEVCUGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(3,5-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-({7-[(3,5-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2,5-dimethylfuran-3-carboxamide
• 别名: N-{[7-(3,5-dimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.447083
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3021133
• LogD (pH = 7.4): 0.438539
• Log P: 1.0185059
• 摩尔折射率: 122.9923 cm^3
• 极化性: 45.446136 Å^3
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.12
• LOG S: -4.16
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 5